N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide

C30H32N4O4S — CID 98100286

IUPACN-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)c2ccccc2)cc1
InChIInChI=1S/C30H32N4O4S/c1-21-11-16-29(22(2)17-21)34-23(3)18-25(24(34)4)19-31-32-30(35)20-33(26-9-7-6-8-10-26)39(36,37)28-14-12-27(38-5)13-15-28/h6-19H,20H2,1-5H3,(H,32,35)/b31-19-
InChIKeyJGOQCUQMZGRZRJ-DXJNIWACSA-N
MW544.68 g/mol
LogP5.07
Rot. Bonds9

About N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 98100286) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID98100286
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC NameN-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)c2ccccc2)cc1
InChIInChI=1S/C30H32N4O4S/c1-21-11-16-29(22(2)17-21)34-23(3)18-25(24(34)4)19-31-32-30(35)20-33(26-9-7-6-8-10-26)39(36,37)28-14-12-27(38-5)13-15-28/h6-19H,20H2,1-5H3,(H,32,35)/b31-19-
InChIKeyJGOQCUQMZGRZRJ-DXJNIWACSA-N
XLogP5.07
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100293
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 94837733
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100305
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837658
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126122712
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98099758
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126142529
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98100291
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 126119445
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 98083305
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126121826

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 98100286) is N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is JGOQCUQMZGRZRJ-DXJNIWACSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-21-11-16-29(22(2)17-21)34-23(3)18-25(24(34)4)19-31-32-30(35)20-33(26-9-7-6-8-10-26)39(36,37)28-14-12-27(38-5)13-15-28/h6-19H,20H2,1-5H3,(H,32,35)/b31-19-.
What are the key properties of N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 544.68 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98100286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).